Engineering intriguing electronic and magnetic properties in novel one-dimensional staircase-like metallocene wires

Abstract

The unprecedented applications of nanoscale materials in spintronics are formidably hampered by the lack of ordered and separately distributed spin structures. Here, on the basis of density functional calculations, we systematically investigate the electronic and magnetic properties of novel one-dimensional staircase-like organometallic wires (MSWNs, M = V, Cr, Mn, Fe, Co, and Ni) constructed with metallocene. Most importantly, we find that the transition-metal atoms in these wires are regularly and separately docked, achieving the long-standing dream of ordered spin arrangement in the studied systems. Moreover, these materials display long-range magnetic coupling: the VSWNs, CrSWNs, MnSWNs, and CoSWNs are ferromagnetic, while NiSWNs are antiferromagnetic and FeSWNs are nonmagnetic. The discrepancy in magnetic coupling for these materials is related to the competition mechanisms of through-bond and through-space exchange interactions. These findings pave a practical route to achieve new electronics and spintronics.